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ASINEX-ZINC05001535

 MMsINC code: MMs00430777
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(CC)c1nnc(n1C)C1CCCN(C1)C(=O)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H28N4OS/c1-3-30-24-26-25-23(27(24)2)21-10-7-15-28(17-21)22(29)16-18-11-13-20(14-12-18)19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,3,7,10,15-17H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=84.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -6.44386  SlogP: 4.90197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536578  Sterimol/B1: 2.48218  Sterimol/B2: 3.08089  Sterimol/B3: 4.75586
  Sterimol/B4: 9.18008  Sterimol/L: 22.6405 
 
 Surface and Volume Properties
  Accessible surface: 744.307  Positive charged surface: 477.141  Negative charged surface: 256.805  Volume: 417.5
  Hydrophobic surface: 623.625  Hydrophilic surface: 120.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.