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CHEMDIV-ZINC04959895

 MMsINC code: MMs00973812
Type: Neutral
Formula: C18H31N5O2S
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)C(=O)NCCN(C)C)C
InChI:   InChI=1/C18H31N5O2S/c1-14(20-18(25)17(24)19-7-8-21(2)3)16(15-6-5-13-26-15)23-11-9-22(4)10-12-23/h5-6,13-14,16H,7-12H2,1-4H3,(H,19,24)(H,20,25)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.545 g/mol  logS: -1.67997  SlogP: 0.3146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100896  Sterimol/B1: 2.10124  Sterimol/B2: 3.63161  Sterimol/B3: 6.90058
  Sterimol/B4: 9.24323  Sterimol/L: 16.5618 
 
 Surface and Volume Properties
  Accessible surface: 677.249  Positive charged surface: 537.051  Negative charged surface: 140.198  Volume: 379.875
  Hydrophobic surface: 576.493  Hydrophilic surface: 100.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00973813
CHEMDIV-ZINC04959895