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NCID-ZINC03775016

 MMsINC code: MMs02380969
Type: Tautomer
Formula: C16H21N3S
SMILES:   S=C1N2CC(N(Cc3c2c(N1)ccc3)CC=C(C)C)C
InChI:   InChI=1/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.431 g/mol  logS: -4.45867  SlogP: 3.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124299  Sterimol/B1: 2.12167  Sterimol/B2: 2.34847  Sterimol/B3: 4.65182
  Sterimol/B4: 8.55013  Sterimol/L: 13.7914 
 
 Surface and Volume Properties
  Accessible surface: 505.77  Positive charged surface: 321.368  Negative charged surface: 184.403  Volume: 290.625
  Hydrophobic surface: 376.342  Hydrophilic surface: 129.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02380968
NCID-ZINC03775016