MMsINC Database Search


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MMsINC code: MMs01513069

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C15H18N4O3S/c1-8(2)19-13(21)10-6-4-5-7-11(10)17-15(19)23-9(3)12(20)18-14(16)22/h4-9H,1-3H3,(H3,16,18,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2511 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -4.62202	SlogP: 1.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0657708	Sterimol/B1: 2.60278	Sterimol/B2: 2.60641	Sterimol/B3: 4.848
Sterimol/B4: 9.41904	Sterimol/L: 15.489

Surface and Volume Properties
Accessible surface: 562.286	Positive charged surface: 345.071	Negative charged surface: 217.215	Volume: 300.125
Hydrophobic surface: 304.2	Hydrophilic surface: 258.086

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.