MMsINC Database Search


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MMsINC code: MMs02680269

Type: Neutral
Formula: C₁₈H₁₃N₃S₂

SMILES:

s1cc(c2c1ncnc2SCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C18H13N3S2/c1-2-6-14(7-3-1)15-11-23-18-16(15)17(20-12-21-18)22-10-13-5-4-8-19-9-13/h1-9,11-12H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0017 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -6.82147	SlogP: 5.312	Reactive groups: 0

Topological Properties
Globularity: 0.0986576	Sterimol/B1: 2.35248	Sterimol/B2: 3.21316	Sterimol/B3: 4.01466
Sterimol/B4: 9.96364	Sterimol/L: 14.8694

Surface and Volume Properties
Accessible surface: 546.735	Positive charged surface: 328.949	Negative charged surface: 213.457	Volume: 305.625
Hydrophobic surface: 451.127	Hydrophilic surface: 95.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.