MMsINC Database Search


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MMsINC code: MMs03060954

Type: Neutral
Formula: C₁₄H₁₇ClN₂S₂

SMILES:

Clc1sc(cc1)C(N1CCNCC1)c1sccc1C

InChI:

InChI=1/C14H17ClN2S2/c1-10-4-9-18-14(10)13(11-2-3-12(15)19-11)17-7-5-16-6-8-17/h2-4,9,13,16H,5-8H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.115 kcal/mol

Physical Properties
Molecular Weight: 312.889 g/mol	logS: -3.75937	SlogP: 3.86152	Reactive groups: 0

Topological Properties
Globularity: 0.248561	Sterimol/B1: 2.06712	Sterimol/B2: 3.09957	Sterimol/B3: 5.91874
Sterimol/B4: 8.65951	Sterimol/L: 11.3077

Surface and Volume Properties
Accessible surface: 510.689	Positive charged surface: 285.138	Negative charged surface: 225.55	Volume: 285.375
Hydrophobic surface: 478.128	Hydrophilic surface: 32.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03060955
PUBCHEM-ZINC03730727