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ENAMINE-ZINC06602781

 MMsINC code: MMs01683993
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S(C(C(=O)NC1CCCc2c1cccc2)C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C21H24N4O2S/c1-13-16(11-12-27-13)19-23-24-21(25(19)3)28-14(2)20(26)22-18-10-6-8-15-7-4-5-9-17(15)18/h4-5,7,9,11-12,14,18H,6,8,10H2,1-3H3,(H,22,26)/t14-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -7.26677  SlogP: 4.51259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321104  Sterimol/B1: 2.38637  Sterimol/B2: 2.57279  Sterimol/B3: 4.40476
  Sterimol/B4: 7.62984  Sterimol/L: 19.3366 
 
 Surface and Volume Properties
  Accessible surface: 675.131  Positive charged surface: 407.716  Negative charged surface: 267.415  Volume: 379
  Hydrophobic surface: 560.677  Hydrophilic surface: 114.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.