MMsINC Database Search


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MMsINC code: MMs00655327

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃S₂

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC=C)Cc1sccc1

InChI:

InChI=1/C17H15Cl2N3S2/c1-2-8-22-16(10-12-5-4-9-23-12)20-21-17(22)24-11-13-14(18)6-3-7-15(13)19/h2-7,9H,1,8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9773 kcal/mol

Physical Properties
Molecular Weight: 396.366 g/mol	logS: -6.67466	SlogP: 6.24827	Reactive groups: 0

Topological Properties
Globularity: 0.0867806	Sterimol/B1: 2.49314	Sterimol/B2: 2.95176	Sterimol/B3: 5.07092
Sterimol/B4: 8.69281	Sterimol/L: 16.7556

Surface and Volume Properties
Accessible surface: 627.564	Positive charged surface: 268.137	Negative charged surface: 359.428	Volume: 345.25
Hydrophobic surface: 507.896	Hydrophilic surface: 119.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.