MMsINC Database Search


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MMsINC code: MMs02605015

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃S₃

SMILES:

Clc1ccc(cc1)\C=C\1/SC(=S)N(NS(=O)(=O)c2ccc(cc2)C)C/1=O

InChI:

InChI=1/C17H13ClN2O3S3/c1-11-2-8-14(9-3-11)26(22,23)19-20-16(21)15(25-17(20)24)10-12-4-6-13(18)7-5-12/h2-10,19H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.688 kcal/mol

Physical Properties
Molecular Weight: 424.953 g/mol	logS: -7.47304	SlogP: 3.74312	Reactive groups: 0

Topological Properties
Globularity: 0.091034	Sterimol/B1: 2.99182	Sterimol/B2: 3.0075	Sterimol/B3: 5.70555
Sterimol/B4: 6.65107	Sterimol/L: 17.1522

Surface and Volume Properties
Accessible surface: 597.003	Positive charged surface: 244.138	Negative charged surface: 352.866	Volume: 344.25
Hydrophobic surface: 415.586	Hydrophilic surface: 181.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.