MMsINC Database Search


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MMsINC code: MMs00502198

Type: Neutral
Formula: C₁₆H₁₆ClN₃S

SMILES:

Clc1ccc(N2NC(NC2=S)(CC)c2ccccc2)cc1

InChI:

InChI=1/C16H16ClN3S/c1-2-16(12-6-4-3-5-7-12)18-15(21)20(19-16)14-10-8-13(17)9-11-14/h3-11,19H,2H2,1H3,(H,18,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1142 kcal/mol

Physical Properties
Molecular Weight: 317.844 g/mol	logS: -5.4721	SlogP: 4.1136	Reactive groups: 0

Topological Properties
Globularity: 0.171313	Sterimol/B1: 2.46267	Sterimol/B2: 3.53266	Sterimol/B3: 5.66365
Sterimol/B4: 7.38896	Sterimol/L: 15.2031

Surface and Volume Properties
Accessible surface: 538.684	Positive charged surface: 243.964	Negative charged surface: 294.72	Volume: 294.25
Hydrophobic surface: 439.016	Hydrophilic surface: 99.668

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.