MMsINC Database Search


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MMsINC code: MMs02682273

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1noc(c1)C)C

InChI:

InChI=1/C15H17N3O3S/c1-7-3-4-9-11(5-7)22-15(12(9)13(16)19)17-14(20)10-6-8(2)21-18-10/h6-7H,3-5H2,1-2H3,(H2,16,19)(H,17,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8259 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -4.28869	SlogP: 2.52046	Reactive groups: 0

Topological Properties
Globularity: 0.0223974	Sterimol/B1: 2.83869	Sterimol/B2: 3.31402	Sterimol/B3: 3.33785
Sterimol/B4: 6.39853	Sterimol/L: 17.8018

Surface and Volume Properties
Accessible surface: 551.449	Positive charged surface: 335.041	Negative charged surface: 216.409	Volume: 286.125
Hydrophobic surface: 369.488	Hydrophilic surface: 181.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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.