MMsINC Database Search


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MMsINC code: MMs02322821

Type: Neutral
Formula: C₁₈H₁₄ClNS

SMILES:

ClCCN1c2c3c(ccc2Sc2c1cccc2)cccc3

InChI:

InChI=1/C18H14ClNS/c19-11-12-20-15-7-3-4-8-16(15)21-17-10-9-13-5-1-2-6-14(13)18(17)20/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.032 kcal/mol

Physical Properties
Molecular Weight: 311.836 g/mol	logS: -6.38336	SlogP: 5.6813	Reactive groups: 1

Topological Properties
Globularity: 0.16359	Sterimol/B1: 2.4081	Sterimol/B2: 4.36235	Sterimol/B3: 6.03926
Sterimol/B4: 6.04862	Sterimol/L: 13.8079

Surface and Volume Properties
Accessible surface: 510.706	Positive charged surface: 234.582	Negative charged surface: 268.547	Volume: 288.625
Hydrophobic surface: 401.637	Hydrophilic surface: 109.069

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