MMsINC Database Search


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MMsINC code: MMs03200227

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S1C(N(N=C1NC(=O)C)C(=O)C)(CNC(=O)C)c1ccccc1

InChI:

InChI=1/C15H18N4O3S/c1-10(20)16-9-15(13-7-5-4-6-8-13)19(12(3)22)18-14(23-15)17-11(2)21/h4-8H,9H2,1-3H3,(H,16,20)(H,17,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4303 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -3.63888	SlogP: 1.2894	Reactive groups: 0

Topological Properties
Globularity: 0.24449	Sterimol/B1: 2.55111	Sterimol/B2: 3.69479	Sterimol/B3: 5.90469
Sterimol/B4: 9.84094	Sterimol/L: 14.0135

Surface and Volume Properties
Accessible surface: 567.111	Positive charged surface: 327.386	Negative charged surface: 239.726	Volume: 306.375
Hydrophobic surface: 411.686	Hydrophilic surface: 155.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.