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MMsINC code: MMs01439020

Type: Ionized
Formula: C₁₈H₁₇N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CC1=NNC(=O)c2c1cccc2

InChI:

InChI=1/C18H18N4O4S/c19-27(25,26)13-7-5-12(6-8-13)9-10-20-17(23)11-16-14-3-1-2-4-15(14)18(24)22-21-16/h1-8H,9-11H2,(H4,19,20,22,23,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7599 kcal/mol

Physical Properties
Molecular Weight: 385.424 g/mol	logS: -4.32631	SlogP: 0.85467	Reactive groups: 0

Topological Properties
Globularity: 0.0316405	Sterimol/B1: 2.50095	Sterimol/B2: 3.59473	Sterimol/B3: 3.65189
Sterimol/B4: 6.6743	Sterimol/L: 21.0538

Surface and Volume Properties
Accessible surface: 637.824	Positive charged surface: 330.09	Negative charged surface: 307.734	Volume: 338.625
Hydrophobic surface: 387.389	Hydrophilic surface: 250.435

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

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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Parent related molecule:

MMs01439019
ENAMINE-ZINC03433547