MMsINC Database Search


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MMsINC code: MMs00039465

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(CC(=O)NC1C2N(CC1)C(=O)c1c(NC2=O)cccc1)C

InChI:

InChI=1/C15H17N3O3S/c1-22-8-12(19)16-11-6-7-18-13(11)14(20)17-10-5-3-2-4-9(10)15(18)21/h2-5,11,13H,6-8H2,1H3,(H,16,19)(H,17,20)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.288 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.29101	SlogP: 0.701	Reactive groups: 0

Topological Properties
Globularity: 0.116357	Sterimol/B1: 2.58381	Sterimol/B2: 3.90147	Sterimol/B3: 4.48094
Sterimol/B4: 6.21811	Sterimol/L: 16.626

Surface and Volume Properties
Accessible surface: 540.314	Positive charged surface: 325.989	Negative charged surface: 214.325	Volume: 288
Hydrophobic surface: 373.722	Hydrophilic surface: 166.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.