MMsINC Database Search


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MMsINC code: MMs01035986

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃S₂

SMILES:

Clc1cc2S(=O)(=O)Cc3cc(sc3-c2cc1)C(=O)N(CCC#N)C

InChI:

InChI=1/C16H13ClN2O3S2/c1-19(6-2-5-18)16(20)13-7-10-9-24(21,22)14-8-11(17)3-4-12(14)15(10)23-13/h3-4,7-8H,2,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6934 kcal/mol

Physical Properties
Molecular Weight: 380.876 g/mol	logS: -4.88354	SlogP: 3.60788	Reactive groups: 0

Topological Properties
Globularity: 0.0329369	Sterimol/B1: 3.03688	Sterimol/B2: 3.32845	Sterimol/B3: 3.73144
Sterimol/B4: 6.56744	Sterimol/L: 18.8097

Surface and Volume Properties
Accessible surface: 572.5	Positive charged surface: 277.614	Negative charged surface: 294.887	Volume: 310.875
Hydrophobic surface: 391.778	Hydrophilic surface: 180.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.