MMsINC Database Search


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MMsINC code: MMs00494232

Type: Neutral
Formula: C₁₄H₂₀ClN₃S

SMILES:

Clc1ccc(N2NC(NC2=S)(CCC(C)C)C)cc1

InChI:

InChI=1/C14H20ClN3S/c1-10(2)8-9-14(3)16-13(19)18(17-14)12-6-4-11(15)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,16,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6835 kcal/mol

Physical Properties
Molecular Weight: 297.854 g/mol	logS: -5.57707	SlogP: 3.6915	Reactive groups: 0

Topological Properties
Globularity: 0.095132	Sterimol/B1: 2.14651	Sterimol/B2: 3.8901	Sterimol/B3: 4.31542
Sterimol/B4: 6.44684	Sterimol/L: 16.8019

Surface and Volume Properties
Accessible surface: 542.399	Positive charged surface: 290.99	Negative charged surface: 251.409	Volume: 287.125
Hydrophobic surface: 386.522	Hydrophilic surface: 155.877

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.