MMsINC Database Search


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MMsINC code: MMs01938099

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₄OS

SMILES:

Clc1cc(NC(=O)CSc2[nH]c3cc(Cl)cnc3n2)c(cc1)C

InChI:

InChI=1/C15H12Cl2N4OS/c1-8-2-3-9(16)4-11(8)19-13(22)7-23-15-20-12-5-10(17)6-18-14(12)21-15/h2-6H,7H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5947 kcal/mol

Physical Properties
Molecular Weight: 367.26 g/mol	logS: -7.03212	SlogP: 4.30392	Reactive groups: 0

Topological Properties
Globularity: 0.00963319	Sterimol/B1: 2.02486	Sterimol/B2: 2.30359	Sterimol/B3: 3.06908
Sterimol/B4: 7.78036	Sterimol/L: 19.6577

Surface and Volume Properties
Accessible surface: 589.73	Positive charged surface: 280.94	Negative charged surface: 308.79	Volume: 306.25
Hydrophobic surface: 445.613	Hydrophilic surface: 144.117

Pharmacophoric Properties
Hydrogen bond donors: 3	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.