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NCID-ZINC05758010

 MMsINC code: MMs02494301
Type: Neutral
Formula: C21H26N4O4S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NNC(=O)C(N)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N4O4S/c1-15-9-11-17(12-10-15)30(28,29)25-13-5-8-19(25)21(27)24-23-20(26)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14,22H2,1H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.529 g/mol  logS: -4.30253  SlogP: 0.86549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651471  Sterimol/B1: 2.4236  Sterimol/B2: 2.79054  Sterimol/B3: 5.939
  Sterimol/B4: 8.89214  Sterimol/L: 20.7752 
 
 Surface and Volume Properties
  Accessible surface: 717.375  Positive charged surface: 422.874  Negative charged surface: 294.501  Volume: 398
  Hydrophobic surface: 545.047  Hydrophilic surface: 172.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02494302
NCID-ZINC05758010