MMsINC Database Search


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MMsINC code: MMs00443530

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃S

SMILES:

Clc1ccccc1NC(=O)CN1c2c(scc2)C(=O)N(C)C1=O

InChI:

InChI=1/C15H12ClN3O3S/c1-18-14(21)13-11(6-7-23-13)19(15(18)22)8-12(20)17-10-5-3-2-4-9(10)16/h2-7H,8H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5393 kcal/mol

Physical Properties
Molecular Weight: 349.798 g/mol	logS: -4.26331	SlogP: 3.0522	Reactive groups: 0

Topological Properties
Globularity: 0.112588	Sterimol/B1: 2.26639	Sterimol/B2: 3.84266	Sterimol/B3: 3.97607
Sterimol/B4: 8.30341	Sterimol/L: 14.5071

Surface and Volume Properties
Accessible surface: 539.974	Positive charged surface: 264.019	Negative charged surface: 275.955	Volume: 287.5
Hydrophobic surface: 441.393	Hydrophilic surface: 98.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.