MMsINC Database Search


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MMsINC code: MMs00727748

Type: Neutral
Formula: C₁₈H₁₈N₆O₄S

SMILES:

s1c2cc(OCC)ccc2nc1NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H18N6O4S/c1-4-28-10-5-6-11-12(7-10)29-17(20-11)21-13(25)8-24-9-19-15-14(24)16(26)23(3)18(27)22(15)2/h5-7,9H,4,8H2,1-3H3,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3183 kcal/mol

Physical Properties
Molecular Weight: 414.446 g/mol	logS: -4.3492	SlogP: 2.4384	Reactive groups: 0

Topological Properties
Globularity: 0.0725001	Sterimol/B1: 3.08913	Sterimol/B2: 3.87306	Sterimol/B3: 4.93526
Sterimol/B4: 6.42671	Sterimol/L: 19.6596

Surface and Volume Properties
Accessible surface: 672.142	Positive charged surface: 471.223	Negative charged surface: 200.919	Volume: 357.75
Hydrophobic surface: 485.814	Hydrophilic surface: 186.328

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.