MMsINC Database Search


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MMsINC code: MMs02156185

Type: Neutral
Formula: C₁₄H₉Cl₂N₃S₂

SMILES:

Clc1cccc(Cl)c1CSc1sc(nn1)-c1ccncc1

InChI:

InChI=1/C14H9Cl2N3S2/c15-11-2-1-3-12(16)10(11)8-20-14-19-18-13(21-14)9-4-6-17-7-5-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8045 kcal/mol

Physical Properties
Molecular Weight: 354.285 g/mol	logS: -7.00849	SlogP: 5.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0458702	Sterimol/B1: 3.47305	Sterimol/B2: 3.82409	Sterimol/B3: 4.70287
Sterimol/B4: 4.77352	Sterimol/L: 17.7923

Surface and Volume Properties
Accessible surface: 549.132	Positive charged surface: 239.546	Negative charged surface: 309.586	Volume: 289.25
Hydrophobic surface: 453.206	Hydrophilic surface: 95.926

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.