MMsINC Database Search


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MMsINC code: MMs01690690

Type: Neutral
Formula: C₁₅H₁₈N₄O₂S

SMILES:

S(CCC(NC(=O)N)C(=O)Nc1c2ncccc2ccc1)C

InChI:

InChI=1/C15H18N4O2S/c1-22-9-7-12(19-15(16)21)14(20)18-11-6-2-4-10-5-3-8-17-13(10)11/h2-6,8,12H,7,9H2,1H3,(H,18,20)(H3,16,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7491 kcal/mol

Physical Properties
Molecular Weight: 318.401 g/mol	logS: -3.48894	SlogP: 1.9633	Reactive groups: 0

Topological Properties
Globularity: 0.032196	Sterimol/B1: 2.5905	Sterimol/B2: 2.89902	Sterimol/B3: 3.48742
Sterimol/B4: 8.09477	Sterimol/L: 15.8978

Surface and Volume Properties
Accessible surface: 570.626	Positive charged surface: 365.866	Negative charged surface: 199.635	Volume: 294.125
Hydrophobic surface: 379.049	Hydrophilic surface: 191.577

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