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CHEMDIV-ZINC04939256

 MMsINC code: MMs00971828
Type: Neutral
Formula: C21H26N4O2S
SMILES:   s1c-2c(cc1C(=O)NCCN1CCN(CC1)C)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C21H26N4O2S/c1-3-25-17-7-5-4-6-15(17)19-16(21(25)27)14-18(28-19)20(26)22-8-9-24-12-10-23(2)11-13-24/h4-7,14H,3,8-13H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -4.22319  SlogP: 2.3724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161673  Sterimol/B1: 2.25319  Sterimol/B2: 2.57309  Sterimol/B3: 3.94041
  Sterimol/B4: 7.76502  Sterimol/L: 21.2632 
 
 Surface and Volume Properties
  Accessible surface: 690.511  Positive charged surface: 481.048  Negative charged surface: 209.463  Volume: 382.125
  Hydrophobic surface: 586.19  Hydrophilic surface: 104.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00971829
CHEMDIV-ZINC04939256