MMsINC Database Search


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MMsINC code: MMs01417032

Type: Neutral
Formula: C₁₇H₁₈N₄O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)Nc1ncccn1)=O

InChI:

InChI=1/C17H18N4O5S/c22-15(20-17-18-8-3-9-19-17)12-26-16(23)13-4-6-14(7-5-13)27(24,25)21-10-1-2-11-21/h3-9H,1-2,10-12H2,(H,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1709 kcal/mol

Physical Properties
Molecular Weight: 390.42 g/mol	logS: -3.73358	SlogP: 1.0566	Reactive groups: 0

Topological Properties
Globularity: 0.0416124	Sterimol/B1: 2.63071	Sterimol/B2: 4.04334	Sterimol/B3: 4.41712
Sterimol/B4: 6.8643	Sterimol/L: 19.8828

Surface and Volume Properties
Accessible surface: 643.554	Positive charged surface: 430.086	Negative charged surface: 213.468	Volume: 337.875
Hydrophobic surface: 461.431	Hydrophilic surface: 182.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.